CID 497912

[acetoxymethyl-(2-methoxybenzoyl)oxy-dimethyl-methylene-[?]yl] 2-methoxybenzoate

Structural Information

Molecular Formula
C38H46O8
SMILES
CC(=O)OC[C@]1([C@@H](CC[C@@]2(C1C[C@@H]([C@]34[C@H]2CC[C@@H](C3)C(=C)C4)OC(=O)C5=CC=CC=C5OC)C)OC(=O)C6=CC=CC=C6OC)C
InChI
InChI=1S/C38H46O8/c1-23-20-38-21-25(23)15-16-30(38)36(3)18-17-32(45-34(40)26-11-7-9-13-28(26)42-5)37(4,22-44-24(2)39)31(36)19-33(38)46-35(41)27-12-8-10-14-29(27)43-6/h7-14,25,30-33H,1,15-22H2,2-6H3/t25-,30-,31?,32+,33-,36-,37+,38-/m0/s1
InChIKey
ISYAFHCSWJXENP-QYFXYHFTSA-N
Compound name
[(1R,2S,5S,6R,9S,10S,13S)-5-(acetyloxymethyl)-2-(2-methoxybenzoyl)oxy-5,9-dimethyl-14-methylidene-6-tetracyclo[11.2.1.01,10.04,9]hexadecanyl] 2-methoxybenzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

630.3193 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.32658 250.8
[M+Na]+ 653.30852 251.2
[M-H]- 629.31202 258.3
[M+NH4]+ 648.35312 261.1
[M+K]+ 669.28246 248.9
[M+H-H2O]+ 613.31656 239.9
[M+HCOO]- 675.31750 254.1
[M+CH3COO]- 689.33315 267.2
[M+Na-2H]- 651.29397 244.7
[M]+ 630.31875 252.4
[M]- 630.31985 252.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.